molecular-structures
There are 59 repositories under molecular-structures topic.
BioPandas/biopandas
Working with molecular structures in pandas DataFrames
nglviewer/ngl
WebGL protein viewer
3dem/relion
Image-processing software for cryo-electron microscopy
lightdock/lightdock
Protein-protein, protein-peptide and protein-DNA docking framework based on the GSO algorithm
lukasturcani/stk
A Python library which allows construction and manipulation of complex molecules, as well as automatic molecular design and the creation of molecular databases.
rdk/p2rank
P2Rank: Protein-ligand binding site prediction tool based on machine learning. Stand-alone command line program / Java library for predicting ligand binding pockets from protein structure.
project-gemmi/gemmi
macromolecular crystallography library and utilities
isayev/ANI1_dataset
A data set of 20 million calculated off-equilibrium conformations for organic molecules
sirius-ms/sirius
SIRIUS is a software for discovering a landscape of de-novo identification of metabolites using tandem mass spectrometry. This repository contains the code of the SIRIUS Software (GUI and CLI)
shehzaidi/pre-training-via-denoising
Official implementation of pre-training via denoising for TorchMD-NET
aksub99/molecular-vae
Pytorch implementation of the paper "Automatic Chemical Design Using a Data-Driven Continuous Representation of Molecules"
affjljoo3581/Samsung-AI-Challenge-for-Scientific-Discovery
🥇Samsung AI Challenge 2021 1등 솔루션입니다🥇
maxscheurer/pycontact
Analysis of non-covalent interactions in MD trajectories
chembl/GLaDOS
Web Interface for ChEMBL @ EMBL-EBI
lanl/Architector
The architector python package - for 3D metal complex design. C22085
lukasturcani/stk-vis
A cross-platform application for visualization of molecular databases.
JelfsMaterialsGroup/stko
A collection of molecular optimisers and property calculators for use with stk.
gky360/react-ngl
React wrapper for ngl
lukasturcani/mol-draw
A lightweight, 3D molecular viewer for JavaScript and PureScript applications.
MooersLab/EasyPyMOL
Script to facilitate the making of horizontal scripts
giotto-ai/molecule_bond_prediction
Predict scalar coupling in molecules
Jonas-Verhellen/Bayesian-Illumination
Bayesian Illumination is an accelerated generative model for optimization of small molecules.
VHchavez/moly
Molecular Visualization powered by Plotly
demianriccardi/p5-HackaMol
Object-Oriented Perl 5, Moose Library for Molecular Hacking
FausticSun/DeepPL
Predicting Protein – Ligand Interaction by using Deep Learning Models
duboviy/pymolecule
:atom: Molecular viewer [Work in progress]
samuelrsilva/pdb2stl
Conversion of Protein Data Bank (PDB) structures for 3D printing
mindleaving/genome-tools
Tools for exploration and analysis of biochemical data like genomics and proteins
fatipardo/PDBCleanV2
PDBClean helps create a curated ensemble of molecular structures
Guillawme/chimerax-viz
Visualizations of macromolecular structures with UCSF ChimeraX
insilichem/gaudiview
UCSF Chimera extension to explore and analyze GaudiMM & GOLD solutions
santuchal/ADMET_calculations
ADMET calculations from different research paper and a goal to make it memory efficent with ML implementations.
Erastova-group/Biochar_MolecularModels
Molecular models of woody biochars at HTT 400C, 600C and 800C; and a collection of experimental property datasets for woody biochars
zpengmei/SubFormer-Spec
SubFormer-Spec: Implementation of the graph Spectral token with SubFormer architecture
agiani99/KNIME_Screen
Collection scripts and workflows for data analysis on screening
janeymunoz/bioinformatics
A set of tools for the acquisition and analysis of biological data.